OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of OPHIOPOGONIN-B


Physiochemical Properties
Molecular Weight 722.913 nRot 4
Heavy Atom Molecular Weight 660.417 nRig 42
Exact Molecular Weight 722.424 nRing 8
Solubility: LogS -4.059 nHRing 4
Solubility: LogP 2.712 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 113 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 116.095
nHD 6 BPOL 72.6148
Medicinal Chemistry Properties
QED 0.234
Synth 6.353
Natural Product Likeliness 2.83
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.012
HIA 0.717
CACO-2 -5.245
Distribution
MDCK 0.0000829
BBB 0.047
PPB 0.864717
VDSS 0.551
Metabolism
FU 0.0552262
CYP1A2-inh 0
CYP1A2-sub 0.207
CYP2c19-inh 0.002
CYP2c19-sub 0.682
CYP2c9-inh 0.001
CYP2c9-sub 0.053
CYP2d6-inh 0
CYP2d6-sub 0.253
CYP3a4-inh 0.012
CYP3a4-sub 0.108
Excretion
CL 3.803
T12 0.021
Toxicity
hERG 0.018
Ames 0.102
ROA 0.898
SkinSen 0.009
Carcinogencity 0.099
EI 0.003
Respiratory 0.753
NR-Aromatase 0.214
Antiviral Prediction
Antiviral Yes
Prediction 0.864226
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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